(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

C36H45ClN4O6 — CID 6627012

About (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol

(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (PubChem CID 6627012) has the molecular formula C36H45ClN4O6 and a molecular weight of 665.23 g/mol. Its IUPAC name is (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

Molecular Properties

• Compound Name: (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• PubChem CID: 6627012
• Molecular Formula: C36H45ClN4O6
• Molecular Weight: 665.23 g/mol
• Exact Mass: 664.30
• IUPAC Name: (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol
• SMILES: OCCCC[C@H]1[C@@H]2c3cc(O)ccc3O[C@@]3(O)[C@@H]2C(=C[C@@H]1CCCCO)C(=NOCc1ccccc1)C[C@@H]3n1nncc1CCCCl
• InChI: InChI=1S/C36H45ClN4O6/c37-16-8-12-26-22-38-40-41(26)33-21-31(39-46-23-24-9-2-1-3-10-24)29-19-25(11-4-6-17-42)28(13-5-7-18-43)34-30-20-27(44)14-15-32(30)47-36(33,45)35(29)34/h1-3,9-10,14-15,19-20,22,25,28,33-35,42-45H,4-8,11-13,16-18,21,23H2/t25-,28+,33-,34+,35+,36+/m0/s1
• InChIKey: NPBVMFUBIHDLRN-MOJXYULBSA-N
• XLogP: 5.65
• TPSA: 142.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.23
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The IUPAC name of (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol (CID 6627012) is (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol.

What is the SMILES notation for (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The canonical SMILES for (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is OCCCC[C@H]1[C@@H]2c3cc(O)ccc3O[C@@]3(O)[C@@H]2C(=C[C@@H]1CCCCO)C(=NOCc1ccccc1)C[C@@H]3n1nncc1CCCCl.

What is the InChIKey of (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

The InChIKey is NPBVMFUBIHDLRN-MOJXYULBSA-N. The full InChI is InChI=1S/C36H45ClN4O6/c37-16-8-12-26-22-38-40-41(26)33-21-31(39-46-23-24-9-2-1-3-10-24)29-19-25(11-4-6-17-42)28(13-5-7-18-43)34-30-20-27(44)14-15-32(30)47-36(33,45)35(29)34/h1-3,9-10,14-15,19-20,22,25,28,33-35,42-45H,4-8,11-13,16-18,21,23H2/t25-,28+,33-,34+,35+,36+/m0/s1.

What are the key properties of (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol?

(1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol has a molecular weight of 665.23 g/mol, XLogP of 5.65, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10S,15R,16R,17S)-10-[5-(3-chloropropyl)triazol-1-yl]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraene-4,9-diol is sourced from PubChem (CID 6627012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).